Anisole hydrodeoxygenation over Ni-Co bimetallic catalyst: a combination of experimental, kinetic and DFT study.

Catalytic hydrodeoxygenation (HDO) of anisole was performed with a series of Ni and Co containing catalysts with different weight ratios on activated carbon (AC) for cyclohexanol production. The catalytic activities of various catalysts revealed that NiCo-AC was the best catalytic system. Structural analysis obtained from XRD, TPR, XPS, and TEM evidently demonstrates that NiCo-AC sample consists of a distorted metal alloy spinel structure and optimum particle size, enhancing its catalytic performance. Kinetics were investigated to identify cyclohexanol production rate, activation energy, and reaction pathway. Structural, experimental, kinetics and density functional simulations suggested that high amount of distorted metallic alloy in NiCo-AC, presence of water, high adsorption efficiency of anisole, and low adsorption tendency of cyclohexanol on metallic alloy surface were the critical factors for HDO of anisole to cyclohexanol.